#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014354.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2014354 loop_ _publ_author_name 'Neil F. Curtis' 'Kelly Flood' 'Ward T. Robinson' _publ_section_title ; A cobalt(III) compound of a 13-membered cyclic tetraamine: trans-(12,12-dimethyl-1,4,7,10-tetraazacyclotetradecane)\ diisothiocyanatocobalt(III) tetraisothiocyanatozinc(II) ethanol solvate ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m78 _journal_page_last m80 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac '[Co (C11 H26 N4) (N C S)2]2 [Zn (N C S)4] , C2 H6 O' _chemical_formula_moiety '2C13 H26 Co N6 S2 + , C4 N4 S4 Zn 2- , C2 H6 O' _chemical_formula_sum 'C32 H58 Co2 N16 O S8 Zn' _chemical_formula_weight 1122.66 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 70.511(2) _cell_angle_beta 82.199(2) _cell_angle_gamma 71.989(2) _cell_formula_units_Z 2 _cell_length_a 9.9776(6) _cell_length_b 14.0647(8) _cell_length_c 19.5860(10) _cell_measurement_temperature 273(2) _cell_volume 2462.5(2) _diffrn_ambient_temperature 273(2) _exptl_crystal_density_diffrn 1.523 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (25 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2014354 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Co1 0.137912(16) 0.014247(12) 0.162938(8) 0.01155(3) Uani d . 1 . . Co N1 0.28379(10) 0.08613(7) 0.14652(5) 0.01282(17) Uani d . 1 . . N H1 0.2964 0.0917 0.1900 0.015 Uiso calc R 1 . . H C2 0.41729(12) 0.01227(9) 0.12796(6) 0.0159(2) Uani d . 1 . . C H2A 0.4986 0.0303 0.1363 0.019 Uiso calc R 1 . . H H2B 0.4198 0.0164 0.0774 0.019 Uiso calc R 1 . . H C3 0.41910(12) -0.09836(9) 0.17662(7) 0.0168(2) Uani d . 1 . . C H3A 0.4987 -0.1501 0.1634 0.020 Uiso calc R 1 . . H H3B 0.4259 -0.1048 0.2270 0.020 Uiso calc R 1 . . H N4 0.28347(10) -0.11403(8) 0.16524(5) 0.01506(18) Uani d . 1 . . N H4 0.2899 -0.1222 0.1206 0.018 Uiso calc R 1 . . H C5 0.24140(14) -0.20540(10) 0.21848(7) 0.0208(2) Uani d . 1 . . C H5A 0.2831 -0.2228 0.2646 0.025 Uiso calc R 1 . . H H5B 0.2768 -0.2661 0.2012 0.025 Uiso calc R 1 . . H C6 0.07878(14) -0.17962(10) 0.22916(7) 0.0215(2) Uani d . 1 . . C H6A 0.0463 -0.2303 0.2173 0.026 Uiso calc R 1 . . H H6B 0.0524 -0.1846 0.2795 0.026 Uiso calc R 1 . . H N7 0.00995(11) -0.07103(8) 0.18166(5) 0.01648(18) Uani d . 1 . . N H7 -0.0053 -0.0764 0.1385 0.020 Uiso calc R 1 . . H C8 -0.12632(13) -0.01098(11) 0.20814(7) 0.0204(2) Uani d . 1 . . C H8A -0.1207 -0.0154 0.2582 0.025 Uiso calc R 1 . . H H8B -0.2024 -0.0384 0.2047 0.025 Uiso calc R 1 . . H C9 -0.15066(13) 0.10247(10) 0.15897(7) 0.0201(2) Uani d . 1 . . C H9A -0.1620 0.1071 0.1095 0.024 Uiso calc R 1 . . H H9B -0.2351 0.1476 0.1750 0.024 Uiso calc R 1 . . H N10 -0.02356(10) 0.13572(8) 0.16339(5) 0.01527(18) Uani d . 1 . . N H10 -0.0287 0.1442 0.2078 0.018 Uiso calc R 1 . . H C11 -0.01749(13) 0.23785(9) 0.10898(6) 0.0178(2) Uani d . 1 . . C H11A -0.1005 0.2925 0.1159 0.021 Uiso calc R 1 . . H H11B -0.0198 0.2333 0.0608 0.021 Uiso calc R 1 . . H C12 0.11520(13) 0.26958(9) 0.11354(6) 0.0159(2) Uani d . 1 . . C C13 0.25294(12) 0.19439(9) 0.09428(6) 0.0153(2) Uani d . 1 . . C H13A 0.2465 0.1909 0.0463 0.018 Uiso calc R 1 . . H H13B 0.3307 0.2228 0.0928 0.018 Uiso calc R 1 . . H C121 0.12295(13) 0.27975(9) 0.18882(6) 0.0173(2) Uani d . 1 . . C H12A 0.1276 0.2133 0.2253 0.026 Uiso calc R 1 . . H H12B 0.0405 0.3319 0.1980 0.026 Uiso calc R 1 . . H H12C 0.2055 0.3003 0.1901 0.026 Uiso calc R 1 . . H C122 0.10087(16) 0.37791(10) 0.05583(7) 0.0249(3) Uani d . 1 . . C H12D 0.1797 0.4024 0.0577 0.037 Uiso calc R 1 . . H H12E 0.0151 0.4271 0.0653 0.037 Uiso calc R 1 . . H H12F 0.0989 0.3717 0.0086 0.037 Uiso calc R 1 . . H N45 0.12660(11) 0.04410(8) 0.06144(5) 0.01628(18) Uani d . 1 . . N N46 0.15049(11) -0.01505(8) 0.26437(5) 0.01660(18) Uani d . 1 . . N C45 0.15770(12) 0.07063(9) -0.00041(6) 0.0149(2) Uani d . 1 . . C C46 0.15564(12) -0.03257(9) 0.32681(6) 0.0150(2) Uani d . 1 . . C S45 0.20352(3) 0.11156(3) -0.085760(16) 0.02169(6) Uani d . 1 . . S S46 0.16002(4) -0.05738(3) 0.413814(16) 0.02376(7) Uani d . 1 . . S Co2 0.296522(15) 0.337372(11) 0.397686(8) 0.01056(3) Uani d . 1 . . Co N21 0.12868(10) 0.28950(7) 0.43213(5) 0.01266(17) Uani d . 1 . . N H21 0.0803 0.3249 0.4633 0.015 Uiso calc R 1 . . H C22 0.04082(12) 0.32705(9) 0.36702(6) 0.0163(2) Uani d . 1 . . C H22A -0.0560 0.3270 0.3819 0.020 Uiso calc R 1 . . H H22B 0.0771 0.2812 0.3371 0.020 Uiso calc R 1 . . H C23 0.04763(13) 0.43835(10) 0.32462(7) 0.0186(2) Uani d . 1 . . C H23A 0.0007 0.4630 0.2791 0.022 Uiso calc R 1 . . H H23B 0.0019 0.4861 0.3524 0.022 Uiso calc R 1 . . H N24 0.19998(11) 0.43327(8) 0.31113(5) 0.01495(18) Uani d . 1 . . N H24 0.2330 0.4050 0.2744 0.018 Uiso calc R 1 . . H C25 0.23736(13) 0.53429(9) 0.29197(7) 0.0185(2) Uani d . 1 . . C H25A 0.1746 0.5791 0.3183 0.022 Uiso calc R 1 . . H H25B 0.2263 0.5708 0.2405 0.022 Uiso calc R 1 . . H C26 0.39223(14) 0.51155(9) 0.31151(7) 0.0197(2) Uani d . 1 . . C H26A 0.4495 0.5284 0.2675 0.024 Uiso calc R 1 . . H H26B 0.3962 0.5555 0.3398 0.024 Uiso calc R 1 . . H N27 0.44963(10) 0.39765(8) 0.35417(5) 0.01433(17) Uani d . 1 . . N H27 0.4972 0.3634 0.3222 0.017 Uiso calc R 1 . . H C28 0.54732(12) 0.37138(9) 0.41344(6) 0.0162(2) Uani d . 1 . . C H28A 0.5104 0.4179 0.4429 0.019 Uiso calc R 1 . . H H28B 0.6395 0.3783 0.3934 0.019 Uiso calc R 1 . . H C29 0.55723(12) 0.25774(9) 0.45862(6) 0.0155(2) Uani d . 1 . . C H29A 0.6025 0.2110 0.4301 0.019 Uiso calc R 1 . . H H29B 0.6127 0.2377 0.5008 0.019 Uiso calc R 1 . . H N30 0.41043(10) 0.24993(7) 0.48175(5) 0.01254(17) Uani d . 1 . . N H30 0.3805 0.2818 0.5168 0.015 Uiso calc R 1 . . H C31 0.40015(12) 0.14024(9) 0.51409(6) 0.0149(2) Uani d . 1 . . C H31A 0.4580 0.1054 0.5563 0.018 Uiso calc R 1 . . H H31B 0.4377 0.1024 0.4792 0.018 Uiso calc R 1 . . H C32 0.24780(12) 0.13462(9) 0.53671(6) 0.0149(2) Uani d . 1 . . C C321 0.25496(14) 0.01742(10) 0.57083(7) 0.0217(2) Uani d . 1 . . C H32A 0.2919 -0.0186 0.5354 0.033 Uiso calc R 1 . . H H32B 0.1621 0.0108 0.5869 0.033 Uiso calc R 1 . . H H32C 0.3154 -0.0130 0.6114 0.033 Uiso calc R 1 . . H C322 0.18412(13) 0.19230(10) 0.59315(6) 0.0196(2) Uani d . 1 . . C H32D 0.2426 0.1623 0.6345 0.029 Uiso calc R 1 . . H H32E 0.0911 0.1851 0.6080 0.029 Uiso calc R 1 . . H H32F 0.1790 0.2655 0.5721 0.029 Uiso calc R 1 . . H C33 0.15208(12) 0.17550(9) 0.47137(6) 0.0146(2) Uani d . 1 . . C H33A 0.1942 0.1361 0.4378 0.018 Uiso calc R 1 . . H H33B 0.0615 0.1624 0.4883 0.018 Uiso calc R 1 . . H N55 0.36832(10) 0.23319(8) 0.34989(5) 0.01418(17) Uani d . 1 . . N N56 0.22494(11) 0.44073(8) 0.44627(5) 0.01590(18) Uani d . 1 . . N C55 0.41383(12) 0.17157(9) 0.31867(6) 0.0147(2) Uani d . 1 . . C C56 0.20282(12) 0.51747(10) 0.46198(7) 0.0170(2) Uani d . 1 . . C S55 0.47870(3) 0.08309(3) 0.277086(19) 0.02362(7) Uani d . 1 . . S S56 0.17434(4) 0.62796(3) 0.47860(2) 0.03133(8) Uani d . 1 . . S Zn1 0.753466(16) 0.588683(12) 0.185449(8) 0.02118(4) Uani d . 1 . . Zn N60 0.94374(13) 0.59221(10) 0.14636(6) 0.0257(2) Uani d . 1 . . N N61 0.75972(13) 0.43808(10) 0.23129(7) 0.0272(2) Uani d . 1 . . N N62 0.60976(14) 0.66130(10) 0.11261(7) 0.0300(3) Uani d . 1 . . N N63 0.70109(15) 0.64938(11) 0.26598(7) 0.0357(3) Uani d . 1 . . N C60 1.04277(14) 0.61963(11) 0.12046(7) 0.0226(2) Uani d . 1 . . C C61 0.76892(13) 0.34935(10) 0.25926(7) 0.0189(2) Uani d . 1 . . C C62 0.52796(13) 0.72468(10) 0.07159(7) 0.0203(2) Uani d . 1 . . C C63 0.62371(15) 0.67266(11) 0.31172(7) 0.0250(3) Uani d . 1 . . C S60 1.18153(4) 0.65892(3) 0.084525(19) 0.03035(8) Uani d . 1 . . S S61 0.78142(4) 0.22520(3) 0.299802(19) 0.02701(7) Uani d . 1 . . S S62 0.41271(3) 0.81427(3) 0.014892(17) 0.02238(6) Uani d . 1 . . S S63 0.51070(4) 0.70663(4) 0.37349(2) 0.03402(9) Uani d . 1 . . S C40 0.4782(2) 0.36503(16) 0.13849(14) 0.0534(5) Uani d . 1 . . C H40A 0.4227 0.3496 0.1087 0.064 Uiso calc R 1 . . H H40B 0.5318 0.2985 0.1703 0.064 Uiso calc R 1 . . H O40 0.38396(13) 0.42323(9) 0.18211(7) 0.0372(3) Uani d . 1 . . O H40 0.3400 0.4805 0.1559 0.056 Uiso calc R 1 . . H C41 0.5781(2) 0.41914(17) 0.09076(9) 0.0452(4) Uani d . 1 . . C H41A 0.5266 0.4867 0.0606 0.068 Uiso calc R 1 . . H H41B 0.6322 0.3777 0.0609 0.068 Uiso calc R 1 . . H H41C 0.6405 0.4282 0.1199 0.068 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co1 0.01231(7) 0.01286(7) 0.00946(6) -0.00265(5) -0.00063(5) -0.00418(5) N1 0.0131(4) 0.0117(4) 0.0122(4) -0.0010(3) 0.0001(3) -0.0043(3) C2 0.0122(5) 0.0149(5) 0.0197(5) -0.0014(4) 0.0016(4) -0.0071(4) C3 0.0146(5) 0.0137(5) 0.0207(5) -0.0012(4) -0.0032(4) -0.0050(4) N4 0.0168(4) 0.0126(4) 0.0151(4) -0.0033(3) -0.0013(3) -0.0038(3) C5 0.0236(6) 0.0139(5) 0.0233(6) -0.0068(4) -0.0017(5) -0.0020(4) C6 0.0250(6) 0.0188(6) 0.0206(6) -0.0100(5) 0.0015(5) -0.0036(4) N7 0.0175(5) 0.0200(5) 0.0143(4) -0.0073(4) 0.0011(3) -0.0072(4) C8 0.0161(5) 0.0281(6) 0.0221(6) -0.0088(5) 0.0044(4) -0.0138(5) C9 0.0134(5) 0.0267(6) 0.0230(6) -0.0036(4) -0.0011(4) -0.0131(5) N10 0.0137(4) 0.0188(5) 0.0141(4) -0.0025(4) -0.0010(3) -0.0079(4) C11 0.0182(5) 0.0160(5) 0.0159(5) 0.0015(4) -0.0042(4) -0.0051(4) C12 0.0190(5) 0.0124(5) 0.0136(5) -0.0003(4) -0.0017(4) -0.0041(4) C13 0.0191(5) 0.0115(5) 0.0131(5) -0.0031(4) 0.0013(4) -0.0029(4) C121 0.0185(5) 0.0167(5) 0.0172(5) -0.0025(4) -0.0003(4) -0.0084(4) C122 0.0342(7) 0.0130(5) 0.0206(6) -0.0010(5) -0.0027(5) -0.0010(4) N45 0.0172(5) 0.0173(5) 0.0139(4) -0.0023(4) -0.0017(3) -0.0062(4) N46 0.0181(5) 0.0181(5) 0.0140(4) -0.0056(4) -0.0010(4) -0.0049(4) C45 0.0148(5) 0.0153(5) 0.0156(5) -0.0022(4) -0.0028(4) -0.0070(4) C46 0.0148(5) 0.0142(5) 0.0161(5) -0.0040(4) -0.0020(4) -0.0042(4) S45 0.02402(15) 0.03023(16) 0.01178(12) -0.01061(12) 0.00063(10) -0.00551(11) S46 0.03023(16) 0.02997(17) 0.01116(12) -0.00895(13) -0.00328(11) -0.00507(11) Co2 0.01142(7) 0.01008(7) 0.01016(6) -0.00199(5) -0.00118(5) -0.00378(5) N21 0.0128(4) 0.0120(4) 0.0123(4) -0.0019(3) -0.0017(3) -0.0038(3) C22 0.0142(5) 0.0191(5) 0.0157(5) -0.0048(4) -0.0051(4) -0.0035(4) C23 0.0157(5) 0.0173(5) 0.0191(5) -0.0022(4) -0.0060(4) -0.0013(4) N24 0.0175(4) 0.0130(4) 0.0136(4) -0.0040(3) -0.0033(3) -0.0024(3) C25 0.0234(6) 0.0123(5) 0.0179(5) -0.0052(4) -0.0043(4) -0.0007(4) C26 0.0235(6) 0.0139(5) 0.0208(5) -0.0084(4) -0.0037(4) -0.0002(4) N27 0.0163(4) 0.0134(4) 0.0137(4) -0.0046(3) -0.0008(3) -0.0043(3) C28 0.0144(5) 0.0187(5) 0.0177(5) -0.0057(4) -0.0013(4) -0.0071(4) C29 0.0116(5) 0.0184(5) 0.0158(5) -0.0033(4) -0.0005(4) -0.0053(4) N30 0.0114(4) 0.0136(4) 0.0121(4) -0.0021(3) -0.0007(3) -0.0044(3) C31 0.0144(5) 0.0129(5) 0.0146(5) -0.0021(4) -0.0014(4) -0.0019(4) C32 0.0147(5) 0.0142(5) 0.0134(5) -0.0038(4) -0.0009(4) -0.0013(4) C321 0.0214(6) 0.0152(5) 0.0231(6) -0.0060(4) -0.0035(5) 0.0028(4) C322 0.0193(5) 0.0247(6) 0.0133(5) -0.0063(5) 0.0021(4) -0.0049(4) C33 0.0154(5) 0.0125(5) 0.0152(5) -0.0046(4) -0.0015(4) -0.0023(4) N55 0.0151(4) 0.0149(4) 0.0129(4) -0.0042(3) -0.0002(3) -0.0049(3) N56 0.0153(4) 0.0161(4) 0.0163(4) -0.0022(4) -0.0012(3) -0.0067(4) C55 0.0134(5) 0.0156(5) 0.0147(5) -0.0026(4) -0.0034(4) -0.0044(4) C56 0.0121(5) 0.0203(5) 0.0206(5) -0.0027(4) 0.0002(4) -0.0109(4) S55 0.02042(14) 0.02360(15) 0.03072(16) 0.00374(12) -0.00774(12) -0.01986(13) S56 0.02029(15) 0.02921(17) 0.0570(2) -0.00660(13) 0.00660(15) -0.03284(17) Zn1 0.01836(7) 0.01919(7) 0.01954(7) 0.00083(5) 0.00011(5) -0.00370(5) N60 0.0249(6) 0.0247(6) 0.0222(5) -0.0044(4) 0.0010(4) -0.0035(4) N61 0.0216(5) 0.0250(6) 0.0277(6) -0.0029(4) 0.0005(4) -0.0027(5) N62 0.0286(6) 0.0226(6) 0.0335(6) -0.0008(5) -0.0072(5) -0.0056(5) N63 0.0366(7) 0.0366(7) 0.0300(6) -0.0022(6) 0.0026(5) -0.0143(5) C60 0.0248(6) 0.0243(6) 0.0151(5) -0.0040(5) -0.0024(4) -0.0034(4) C61 0.0145(5) 0.0254(6) 0.0175(5) -0.0061(4) 0.0026(4) -0.0084(4) C62 0.0199(6) 0.0187(5) 0.0214(6) -0.0050(4) 0.0020(4) -0.0065(4) C63 0.0279(7) 0.0262(6) 0.0227(6) -0.0076(5) -0.0029(5) -0.0092(5) S60 0.02620(17) 0.0437(2) 0.01888(14) -0.01522(15) 0.00012(12) -0.00229(14) S61 0.03645(18) 0.02224(15) 0.02691(16) -0.01573(14) 0.01550(14) -0.01305(13) S62 0.01883(14) 0.02456(15) 0.01750(13) -0.00178(11) -0.00004(11) -0.00276(11) S63 0.02759(17) 0.0596(3) 0.02604(17) -0.01451(17) 0.00249(14) -0.02692(17) C40 0.0417(10) 0.0445(10) 0.0865(16) -0.0178(8) 0.0258(10) -0.0420(11) O40 0.0364(6) 0.0284(6) 0.0405(6) -0.0050(5) 0.0130(5) -0.0121(5) C41 0.0366(9) 0.0627(12) 0.0295(8) -0.0033(8) 0.0028(7) -0.0171(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 N45 . 1.9010(10) y Co1 N46 . 1.9030(10) y Co1 N4 . 1.9260(10) y Co1 N7 . 1.9310(10) y Co1 N1 . 1.9520(10) y Co1 N10 . 1.9540(10) y N1 C13 . 1.4887(14) ? N1 C2 . 1.5001(14) ? N1 H1 . 0.9100 ? C2 C3 . 1.5256(16) ? C2 H2A . 0.9700 ? C2 H2B . 0.9700 ? C3 N4 . 1.4928(15) ? C3 H3A . 0.9700 ? C3 H3B . 0.9700 ? N4 C5 . 1.4952(16) ? N4 H4 . 0.9100 ? C5 C6 . 1.5500(18) ? C5 H5A . 0.9700 ? C5 H5B . 0.9700 ? C6 N7 . 1.4988(16) ? C6 H6A . 0.9700 ? C6 H6B . 0.9700 ? N7 C8 . 1.4905(16) ? N7 H7 . 0.9100 ? C8 C9 . 1.5268(19) ? C8 H8A . 0.9700 ? C8 H8B . 0.9700 ? C9 N10 . 1.5027(15) ? C9 H9A . 0.9700 ? C9 H9B . 0.9700 ? N10 C11 . 1.4892(16) ? N10 H10 . 0.9100 ? C11 C12 . 1.5439(17) ? C11 H11A . 0.9700 ? C11 H11B . 0.9700 ? C12 C13 . 1.5414(16) ? C12 C121 . 1.5425(16) ? C12 C122 . 1.5426(17) ? C13 H13A . 0.9700 ? C13 H13B . 0.9700 ? C121 H12A . 0.9600 ? C121 H12B . 0.9600 ? C121 H12C . 0.9600 ? C122 H12D . 0.9600 ? C122 H12E . 0.9600 ? C122 H12F . 0.9600 ? N45 C45 . 1.171(2) y N46 C46 . 1.169(2) y C45 S45 . 1.6270(10) y C46 S46 . 1.6250(10) y Co2 N55 . 1.9030(10) y Co2 N56 . 1.9040(10) y Co2 N24 . 1.9330(10) y Co2 N27 . 1.9350(10) y Co2 N21 . 1.9500(10) y Co2 N30 . 1.9510(10) y N21 C33 . 1.4870(14) y N21 C22 . 1.4971(14) ? N21 H21 . 0.9100 ? C22 C23 . 1.5257(17) ? C22 H22A . 0.9700 ? C22 H22B . 0.9700 ? C23 N24 . 1.4906(16) ? C23 H23A . 0.9700 ? C23 H23B . 0.9700 ? N24 C25 . 1.4941(15) ? N24 H24 . 0.9100 ? C25 C26 . 1.5523(17) ? C25 H25A . 0.9700 ? C25 H25B . 0.9700 ? C26 N27 . 1.5039(15) ? C26 H26A . 0.9700 ? C26 H26B . 0.9700 ? N27 C28 . 1.4940(14) ? N27 H27 . 0.9100 ? C28 C29 . 1.5264(16) ? C28 H28A . 0.9700 ? C28 H28B . 0.9700 ? C29 N30 . 1.4996(15) ? C29 H29A . 0.9700 ? C29 H29B . 0.9700 ? N30 C31 . 1.4900(15) ? N30 H30 . 0.9100 ? C31 C32 . 1.5431(16) ? C31 H31A . 0.9700 ? C31 H31B . 0.9700 ? C32 C322 . 1.5405(17) ? C32 C321 . 1.5408(16) ? C32 C33 . 1.5434(15) ? C321 H32A . 0.9600 ? C321 H32B . 0.9600 ? C321 H32C . 0.9600 ? C322 H32D . 0.9600 ? C322 H32E . 0.9600 ? C322 H32F . 0.9600 ? C33 H33A . 0.9700 ? C33 H33B . 0.9700 ? N55 C55 . 1.169(2) y N56 C56 . 1.168(2) y C55 S55 . 1.6330(10) y C56 S56 . 1.6250(10) y Zn1 N62 . 1.9520(10) y Zn1 N60 . 1.9570(10) y Zn1 N63 . 1.9720(10) y Zn1 N61 . 1.9900(10) y N60 C60 . 1.163(2) ? N61 C61 . 1.163(2) ? N62 C62 . 1.165(2) ? N63 C63 . 1.165(2) ? C60 S60 . 1.633(2) ? C61 S61 . 1.6320(10) ? C62 S62 . 1.6310(10) ? C63 S63 . 1.627(2) ? C40 O40 . 1.434(2) ? C40 C41 . 1.479(3) ? C40 H40A . 0.9700 ? C40 H40B . 0.9700 ? O40 H40 . 0.8200 ? C41 H41A . 0.9600 ? C41 H41B . 0.9600 ? C41 H41C . 0.9600 ?